(2E)-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
Formula:C28H26N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one is not a drug-like molecule.
| MolName | (2E)-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one |
| MolecularFormula | C28H26N3O3Br |
| Smiles | O=C(CN(c(cccc1)c1O/C1=C/c(cccc2)c2Br)C1=O)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C28H26BrN3O3/c29-23-11-5-4-10-22(23)18-26-28(34)32(24-12-6-7-13-25(24)35-26)20-27(33)31-16-14-30(15-17-31)19-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2 |
| InChIK | CPUVXUFJLIYTED-UHFFFAOYSA-N |
| TotalMolweight | 532.436 |
| Molweight | 532.436 |
| MonoisotopicMass | 531.115753 |
| CLogP | 4.4361 |
| CLogS | -4.907 |
| H Acceptors | 6 |
| TotalSurfaceArea | 368.08 |
| Relative PSA | 0.12696 |
| PolarSurfaceArea | 53.09 |
| Druglikeness | 6.0903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one | 2 - (2E)-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off